3-hydroxy-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase ID: 113525
• Molecular Formular: C4H6O3S
• Molecular Mass: 134.15364
• Monoisotopic Mass: 134.00376505
• SMILES: S1(=O)(=O)C=CC(C1)O
• Canonical SMILES: OC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C4H6O3S/c5-4-1-2-8(6,7)3-4/h1-2,4-5H,3H2
• InChIKey: UGEUCEAIWUTYIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 3-hydroxy-2,3-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: 2,3-Dihydrothiophene-3-ol 1,1-dioxide

Database IDs

• CAS Number: 6211-59-2
• MDL Number: MFCD00519588
• PubChem SID: 162098914
• PubChem CID: 201549

CALCULATED PROPERTIES

• Acid pKa: 13.882415
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4223287
• LogD (pH = 7.4): -1.4223288
• Log P: -1.4223287
• Molar Refractivity: 28.7224 cm^3
• Polarizability: 12.030863 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.251

Product Information

• Purity: 95+%